[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C26H27N3O5S — CID 5124863

About [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 5124863) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

• Compound Name: [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
• PubChem CID: 5124863
• Molecular Formula: C26H27N3O5S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.17
• IUPAC Name: [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
• SMILES: CC(C)CC(C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C26H27N3O5S/c1-15(2)12-20(29-24(31)17-9-6-7-10-18(17)25(29)32)26(33)34-14-22(30)28-23-19(13-27)16-8-4-3-5-11-21(16)35-23/h6-7,9-10,15,20H,3-5,8,11-12,14H2,1-2H3,(H,28,30)
• InChIKey: BSMLAHXMWRCRAO-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 116.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

The IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 5124863) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

The InChIKey is BSMLAHXMWRCRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-15(2)12-20(29-24(31)17-9-6-7-10-18(17)25(29)32)26(33)34-14-22(30)28-23-19(13-27)16-8-4-3-5-11-21(16)35-23/h6-7,9-10,15,20H,3-5,8,11-12,14H2,1-2H3,(H,28,30).

What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 493.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 5124863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).